sodium 2-carboxy-6-methoxy-4-nitrophenolate

C8H6NNaO6 — CID 139033764

IUPACsodium 2-carboxy-6-methoxy-4-nitrophenolate
SMILESCOc1cc([N+](=O)[O-])cc(C(=O)O)c1[O-].[Na+]
InChIInChI=1S/C8H7NO6.Na/c1-15-6-3-4(9(13)14)2-5(7(6)10)8(11)12;/h2-3,10H,1H3,(H,11,12);/q;+1/p-1
InChIKeyOOUJNLAYPPENQZ-UHFFFAOYSA-M
MW235.13 g/mol
LogP-2.62
Rot. Bonds3

About sodium 2-carboxy-6-methoxy-4-nitrophenolate

sodium 2-carboxy-6-methoxy-4-nitrophenolate (PubChem CID 139033764) has the molecular formula C8H6NNaO6 and a molecular weight of 235.13 g/mol. Its IUPAC name is sodium 2-carboxy-6-methoxy-4-nitrophenolate.

Molecular Properties

Compound Namesodium 2-carboxy-6-methoxy-4-nitrophenolate
PubChem CID139033764
Molecular FormulaC8H6NNaO6
Molecular Weight235.13 g/mol
Exact Mass235.01
IUPAC Namesodium 2-carboxy-6-methoxy-4-nitrophenolate
SMILESCOc1cc([N+](=O)[O-])cc(C(=O)O)c1[O-].[Na+]
InChIInChI=1S/C8H7NO6.Na/c1-15-6-3-4(9(13)14)2-5(7(6)10)8(11)12;/h2-3,10H,1H3,(H,11,12);/q;+1/p-1
InChIKeyOOUJNLAYPPENQZ-UHFFFAOYSA-M
XLogP-2.62
TPSA112.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.13
LogP ≤ 5-2.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethoxy-5-nitrobenzoic acid
CID 12007954
2-formyl-3-methoxy-5-nitrobenzoic acid
CID 171023213
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
2-methoxy-3,5-dinitrobenzoic acid
CID 606681
3-amino-2-methoxy-5-nitrobenzoic acid
CID 131861934
2-hydroxy-3-methyl-5-nitrobenzoic acid
CID 12571275
4,5-dimethoxy-2,3-dinitrobenzoic acid
CID 131843904
3,5-dimethoxy-2-nitrobenzoic acid
CID 7472021
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
5-chloro-4-methoxy-2-nitrobenzoic acid
CID 21388739
2-acetyloxy-5-nitrobenzoic acid
CID 5211294
2-chloro-1-(2-chloro-3-methoxy-5-nitrophenyl)ethanone
CID 171002618

Frequently Asked Questions

What is the IUPAC name of sodium 2-carboxy-6-methoxy-4-nitrophenolate?
The IUPAC name of sodium 2-carboxy-6-methoxy-4-nitrophenolate (CID 139033764) is sodium 2-carboxy-6-methoxy-4-nitrophenolate.
What is the SMILES notation for sodium 2-carboxy-6-methoxy-4-nitrophenolate?
The canonical SMILES for sodium 2-carboxy-6-methoxy-4-nitrophenolate is COc1cc([N+](=O)[O-])cc(C(=O)O)c1[O-].[Na+].
What is the InChIKey of sodium 2-carboxy-6-methoxy-4-nitrophenolate?
The InChIKey is OOUJNLAYPPENQZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7NO6.Na/c1-15-6-3-4(9(13)14)2-5(7(6)10)8(11)12;/h2-3,10H,1H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 2-carboxy-6-methoxy-4-nitrophenolate?
sodium 2-carboxy-6-methoxy-4-nitrophenolate has a molecular weight of 235.13 g/mol, XLogP of -2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-carboxy-6-methoxy-4-nitrophenolate is sourced from PubChem (CID 139033764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).